- InChI
- InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
- InChI Key
- QAIPRVGONGVQAS-DUXPYHPUSA-N
- Formula
- C9H8O4
- SMILES
- O=C(O)C=Cc1ccc(O)c(O)c1
- Molecular Weight1
- 180.16
- CAS
- 331-39-5
- Other Names
-
- 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-
- Cinnamic acid, 3,4-dihydroxy-
- 3-(3,4-Dihydroxyphenyl)-2-propenoic acid
- 3-(3,4-Dihydroxyphenyl)propenoic acid
- 3,4-Dihydroxybenzeneacrylic acid
- 3,4-Dihydroxycinnamic acid
- 4-(2-Carboxyethenyl)-1,2-dihydroxybenzene
- 4-(2'-Carboxyvinyl)-1,2-dihydroxybenzene
- NSC 57197
- 3,4-Dihydroxycinnamic acid (caffeic acid)
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfG° | -357.45 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -494.77 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 30.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.31 | kJ/mol | Joback Calculated Property |
| log10WS | -0.91 | Crippen Calculated Property | |
| logPoct/wat | 1.196 | Crippen Calculated Property | |
| McVol | 128.790 | ml/mol | McGowan Calculated Property |
| Pc | 6441.16 | kPa | Joback Calculated Property |
| Inp | 1478.00 | NIST | |
| Tboil | 743.45 | K | Joback Calculated Property |
| Tc | 972.70 | K | Joback Calculated Property |
| Tfus | 546.72 | K | Joback Calculated Property |
| Vc | 0.368 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [338.64; 381.42] | J/mol×K | [743.45; 972.70] | 
|
| Cp,gas | 338.64 | J/mol×K | 743.45 | Joback Calculated Property |
| Cp,gas | 345.89 | J/mol×K | 781.66 | Joback Calculated Property |
| Cp,gas | 352.90 | J/mol×K | 819.87 | Joback Calculated Property |
| Cp,gas | 359.81 | J/mol×K | 858.07 | Joback Calculated Property |
| Cp,gas | 366.78 | J/mol×K | 896.28 | Joback Calculated Property |
| Cp,gas | 373.93 | J/mol×K | 934.49 | Joback Calculated Property |
| Cp,gas | 381.42 | J/mol×K | 972.70 | Joback Calculated Property |
| η | [0.0000003; 0.0000171] | Pa×s | [546.72; 743.45] |
|
| η | 0.0000171 | Pa×s | 546.72 | Joback Calculated Property |
| η | 0.0000074 | Pa×s | 579.51 | Joback Calculated Property |
| η | 0.0000035 | Pa×s | 612.30 | Joback Calculated Property |
| η | 0.0000018 | Pa×s | 645.09 | Joback Calculated Property |
| η | 0.0000010 | Pa×s | 677.87 | Joback Calculated Property |
| η | 0.0000005 | Pa×s | 710.66 | Joback Calculated Property |
| η | 0.0000003 | Pa×s | 743.45 | Joback Calculated Property |
| ΔsubH | 170.20 ± 4.60 | kJ/mol | 416.50 | NIST |
Similar Compounds
Find more compounds similar to Caffeic acid.
Sources
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